Information card for entry 7115925

Structure parameters

• Formula: C26 H23 N3 O
• Calculated formula: C26 H23 N3 O
• SMILES: O=C(n1cccc1)[C@]([C@H](C(CC=C)(C#N)C#N)c1ccccc1)(C)c1ccccc1.O=C(n1cccc1)[C@@]([C@@H](C(CC=C)(C#N)C#N)c1ccccc1)(C)c1ccccc1
• Title of publication: Multicomponent decarboxylative allylations
• Authors of publication: Yamuna Ariyarathna; Jon A. Tunge
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 14049
• a: 10.2923 ± 0.0005 Å
• b: 10.9894 ± 0.0005 Å
• c: 11.0415 ± 0.0005 Å
• α: 62.35 ± 0.002°
• β: 71.634 ± 0.002°
• γ: 88.285 ± 0.002°
• Cell volume: 1039.8 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.036
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0834
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No